A new program to13C NMR spectrum prediction based on tridimensional models | Zendy

Fátima Maria Motter Magri | Zendy; Júlio S.L.T. Militão | Zendy; Marcelo J. P. Ferreira | Zendy; Antônio J. C. Brant | Zendy; Vicente P. Emerenciano | Zendy

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A new program to¹³C NMR spectrum prediction based on tridimensional models

Author(s) -

Fátima Maria Motter Magri,

Júlio S.L.T. Militão,

Marcelo J. P. Ferreira,

Antônio J. C. Brant,

Vicente P. Emerenciano

Publication year - 2000

Publication title -

journal of spectroscopy

Language(s) - English

Resource type - Journals

eISSN - 2314-4920

pISSN - 2314-4939

DOI - 10.1155/2001/193851

Subject(s) - spectrum (functional analysis) , spectral line , nmr spectra database , product (mathematics) , molecule , chemistry , work (physics) , computational chemistry , physics , mathematics , organic chemistry , thermodynamics , geometry , quantum mechanics

This work describes a new program creation, written for Windows environment for 13 C NMR spectrum prediction based on interatomic distances and types of atoms. It has shown to be more efficient on forecast of natural product spectra than some commercial programs such as ACD and DENDRAL. Predictions of spectra of molecules with great conformational variations, as, for example, sesquiterpene lactones, are given.

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